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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
71992
Molecular Scaffold
dfDH@@RfTsJJjjjbH@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C[C@@]1(C2)[C@]3(C)O[C@H]2[C@@]13C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-4-5-7(6,2)8(6,3)9-5/h5H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SZEMEUNNRSWUKA-HSNKUXOKSA-N